3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid

C11H10N2O4 — CID 104850039

IUPAC3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C11H10N2O4/c1-17-9-4-7(6-12)2-3-8(9)13-10(14)5-11(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMGIWOSZEAINNOC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.98
Rot. Bonds4

About 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid

3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid (PubChem CID 104850039) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
PubChem CID104850039
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C11H10N2O4/c1-17-9-4-7(6-12)2-3-8(9)13-10(14)5-11(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMGIWOSZEAINNOC-UHFFFAOYSA-N
XLogP0.98
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid (CID 104850039) is 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid is COc1cc(C#N)ccc1NC(=O)CC(=O)O.
What is the InChIKey of 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid?
The InChIKey is MGIWOSZEAINNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-17-9-4-7(6-12)2-3-8(9)13-10(14)5-11(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid?
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid is sourced from PubChem (CID 104850039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).